CID 211059

2-(4-nitrophenyl)-2-phenylpropanenitrile

Structural Information

Molecular Formula
C15H12N2O2
SMILES
CC(C#N)(C1=CC=CC=C1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H12N2O2/c1-15(11-16,12-5-3-2-4-6-12)13-7-9-14(10-8-13)17(18)19/h2-10H,1H3
InChIKey
CCZBAFVGPJASIZ-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)-2-phenylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

252.08987 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.097146 167.9
[M+Na]+ 275.079088 176.2
[M-H]- 251.082594 173.0
[M+NH4]+ 270.123693 181.8
[M+K]+ 291.053028 167.4
[M+H-H2O]+ 235.087130 158.2
[M+HCOO]- 297.088071 187.3
[M+CH3COO]- 311.103721 200.6
[M+Na-2H]- 273.064536 174.4
[M]+ 252.08932142 160.7
[M]- 252.09041858 160.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe